smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1ccc(/N=C\c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000409098994 261136667 /nfs/dbraw/zinc/13/66/67/261136667.db2.gz NGOTYHFDACLCMF-WQRHYEAKSA-N -1 0 298.342 4.349 40 30 CIEBRM [S-]c1ccccc1/N=C/c1ccc(Cl)s1 ZINC000408966010 534460726 /nfs/dbraw/zinc/46/07/26/534460726.db2.gz KZNLPNYTMDDBSY-NTUHNPAUSA-N -1 0 253.779 4.441 40 30 CIEBRM CCCCCCCCCCCCCCCn1nn[n-]c1=N ZINC000104179432 520005260 /nfs/dbraw/zinc/00/52/60/520005260.db2.gz YPFLOMMZBJALMY-UHFFFAOYSA-N -1 0 295.475 4.177 40 30 CIEBRM Cc1cc([N+](=O)[O-])cc(/C=N/c2cccc(Cl)c2)c1[O-] ZINC000016269560 567872744 /nfs/dbraw/zinc/87/27/44/567872744.db2.gz YSAYZFXCETVEGK-LZYBPNLTSA-N -1 0 290.706 4.013 40 30 CIEBRM O=C([O-])c1ccc(Cl)c(/N=C/C=C/c2ccccc2)c1 ZINC000016954238 567874084 /nfs/dbraw/zinc/87/40/84/567874084.db2.gz FSHWJQZOJIGHCI-UOMISXDJSA-N -1 0 285.730 4.454 40 30 CIEBRM CCCCCCCCOc1ccccc1C(=O)[O-] ZINC000059030357 567896483 /nfs/dbraw/zinc/89/64/83/567896483.db2.gz VSDNNWKISVRDNT-UHFFFAOYSA-N -1 0 250.338 4.124 40 30 CIEBRM CCCCCCCCCCCCCC(=O)NCCC(=O)[O-] ZINC000100921975 567914062 /nfs/dbraw/zinc/91/40/62/567914062.db2.gz OMENDIULIHMDHU-UHFFFAOYSA-N -1 0 299.455 4.278 40 30 CIEBRM CCCCCCCCCCCC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000103653883 567915763 /nfs/dbraw/zinc/91/57/63/567915763.db2.gz WQHXCNGQDLRDMP-MRXNPFEDSA-N -1 0 299.455 4.133 40 30 CIEBRM CC(=CC(=O)c1ccc(C)o1)Nc1ccccc1[S-] ZINC000409354739 567935147 /nfs/dbraw/zinc/93/51/47/567935147.db2.gz AQFOYHFQMXQMJL-MDZDMXLPSA-N -1 0 273.357 4.075 40 30 CIEBRM [O-]/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000103864233 230393337 /nfs/dbraw/zinc/39/33/37/230393337.db2.gz MDXXISNYTHOMHT-RGVLZGJSSA-N -1 0 295.313 4.366 40 30 CIEBRM [O-]/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000005027346 170057910 /nfs/dbraw/zinc/05/79/10/170057910.db2.gz DNKJISDWVCAADD-MKMNVTDBSA-N -1 0 256.088 4.062 40 30 CIEBRM CCCCCCCCCC(=O)Oc1ccc(C(=O)[O-])cc1 ZINC000002572999 519979366 /nfs/dbraw/zinc/97/93/66/519979366.db2.gz QTMHHQFADWIZCP-UHFFFAOYSA-N -1 0 292.375 4.431 40 30 CIEBRM CCCCCCCCCCC(=O)CCCC(=O)[O-] ZINC000071418188 519980317 /nfs/dbraw/zinc/98/03/17/519980317.db2.gz RNMOYYIVANEQIG-UHFFFAOYSA-N -1 0 256.386 4.341 40 30 biogenic,in-vitro CIEBRM CCCCCCCCCCCCC[C@H](O)C(=O)[O-] ZINC000062241059 520006986 /nfs/dbraw/zinc/00/69/86/520006986.db2.gz NKASEPJANRVKDD-AWEZNQCLSA-N -1 0 258.402 4.133 40 30 in-vitro CIEBRM C#CC(CC)(CC)/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000018210047 567876815 /nfs/dbraw/zinc/87/68/15/567876815.db2.gz VAUPOTMNMWZYCM-RQZCQDPDSA-N -1 0 284.186 4.310 40 30 CIEBRM O=[N+]([O-])c1cc(/C=N\c2ccc3ccccc3c2)ccc1[O-] ZINC000408904328 567933571 /nfs/dbraw/zinc/93/35/71/567933571.db2.gz HYWCINALFGQDMZ-WQRHYEAKSA-N -1 0 292.294 4.204 40 30 CIEBRM [S-]c1ccccc1/N=C\c1ccc(N2CCCC2)cc1 ZINC000408853992 567933672 /nfs/dbraw/zinc/93/36/72/567933672.db2.gz VENQCRMFPVSLPZ-AQTBWJFISA-N -1 0 282.412 4.326 40 30 CIEBRM CCCCCCCOc1ccc(/C=C/C(=O)[O-])cc1 ZINC000100083171 567935648 /nfs/dbraw/zinc/93/56/48/567935648.db2.gz PCEUYCVFQYQWJC-FMIVXFBMSA-N -1 0 262.349 4.134 40 30 CIEBRM Cc1cc(O)c(C(C)C)cc1/N=C\c1ccccc1[N+](=O)[O-] ZINC000084459916 570252999 /nfs/dbraw/zinc/25/29/99/570252999.db2.gz HKNXEPCUZAGUHS-ZDLGFXPLSA-N -1 0 298.342 4.483 40 30 CIEBRM [O-]/N=C\c1c(OCc2ccccc2F)ccc2ccccc21 ZINC000100250069 230391874 /nfs/dbraw/zinc/39/18/74/230391874.db2.gz NXPREALPZLAHIF-JAIQZWGSSA-N -1 0 295.313 4.366 40 30 CIEBRM O=C1C(=O)C(CC=C2CCCCC2)=C([O-])c2ccccc21 ZINC000004963509 170046114 /nfs/dbraw/zinc/04/61/14/170046114.db2.gz GEZQZCKJPWAANG-UHFFFAOYSA-N -1 0 282.339 4.158 40 30 CIEBRM Cc1cccc(N=NC(=N[N-]c2cccc(C)c2)[N+](=O)[O-])c1 ZINC000005257077 524155425 /nfs/dbraw/zinc/15/54/25/524155425.db2.gz KGYCQZSGXKUFHU-KRFFEMNTSA-N -1 0 297.318 4.047 40 30 CIEBRM Cc1ccccc1/N=C/c1ccc([O-])c(Br)c1 ZINC000005548992 567076050 /nfs/dbraw/zinc/07/60/50/567076050.db2.gz YEBGWRHQJGUDDX-CXUHLZMHSA-N -1 0 290.160 4.214 40 30 CIEBRM Cc1ccccc1N=NC(=N[N-]c1ccccc1C)[N+](=O)[O-] ZINC000004530024 567857861 /nfs/dbraw/zinc/85/78/61/567857861.db2.gz XVYXOGGMOVXHFY-OAEQQSCFSA-N -1 0 297.318 4.047 40 30 CIEBRM Cc1ccc(NN=Cc2c([O-])sc3ccccc23)cc1 ZINC000004413790 567932409 /nfs/dbraw/zinc/93/24/09/567932409.db2.gz YYCPCAPHBYFNMW-LICLKQGHSA-N -1 0 282.368 4.361 40 30 CIEBRM Cc1ccc(Cl)cc1/N=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408963048 567933387 /nfs/dbraw/zinc/93/33/87/567933387.db2.gz LXAZXLFNCYIGSR-LZYBPNLTSA-N -1 0 290.706 4.013 40 30 CIEBRM Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2[O-])cc1Cl ZINC000409108263 567934318 /nfs/dbraw/zinc/93/43/18/567934318.db2.gz ZAOYVEVLTRXPAG-PXNMLYILSA-N -1 0 290.706 4.013 40 30 CIEBRM Cc1ccc(C(=O)C=C([O-])c2ccc(C)cc2)cc1 ZINC000100251242 230391762 /nfs/dbraw/zinc/39/17/62/230391762.db2.gz BEAQJCSIBXPJBM-WJDWOHSUSA-N -1 0 252.313 4.085 40 30 CIEBRM O=C1C(=O)C(CCC[C@@H]2C=CCCC2)=C([O-])c2ccccc21 ZINC000004705864 170002276 /nfs/dbraw/zinc/00/22/76/170002276.db2.gz LSPQXSVKBKRIOA-CYBMUJFWSA-N -1 0 296.366 4.404 40 30 CIEBRM O=C(/C=C/c1ccco1)c1c([O-])ccc2ccccc21 ZINC000004737617 170007542 /nfs/dbraw/zinc/00/75/42/170007542.db2.gz BQOSRJRUVNYSGY-CSKARUKUSA-N -1 0 264.280 4.035 40 30 CIEBRM CCCCCCCCCCCCNC(=O)CCCC(=O)[O-] ZINC000100921115 567914187 /nfs/dbraw/zinc/91/41/87/567914187.db2.gz NRCFGNYHNNLKPW-UHFFFAOYSA-N -1 0 299.455 4.278 40 30 CIEBRM CCCCCCCCCCCC[C@@H](O)CC(=O)[O-] ZINC000100500553 567217508 /nfs/dbraw/zinc/21/75/08/567217508.db2.gz ATMSEJBABXCWDW-CQSZACIVSA-N -1 0 258.402 4.133 40 30 CIEBRM CCCCCCCCCCC#CC#CCCC(=O)[O-] ZINC000002567247 567848429 /nfs/dbraw/zinc/84/84/29/567848429.db2.gz RGDYQXRADMTROD-UHFFFAOYSA-N -1 0 262.393 4.389 40 30 CIEBRM Oc1c(/C=N/Cc2ccccc2)ccc2ccccc21 ZINC000032101672 567885399 /nfs/dbraw/zinc/88/53/99/567885399.db2.gz LKKOLEYISGZYLZ-CPNJWEJPSA-N -1 0 261.324 4.165 40 30 CIEBRM O=C([O-])c1ccc(Cl)c(/N=C\C=C\c2ccccc2)c1 ZINC000104129545 567916054 /nfs/dbraw/zinc/91/60/54/567916054.db2.gz FSHWJQZOJIGHCI-QLLFMCFOSA-N -1 0 285.730 4.454 40 30 CIEBRM Cc1c(Cl)cccc1/N=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408964408 567933567 /nfs/dbraw/zinc/93/35/67/567933567.db2.gz RJPWGHHFSVSRRD-LZYBPNLTSA-N -1 0 290.706 4.013 40 30 CIEBRM Cc1ccc(N=NC(=N[N-]c2ccc(C)cc2)[N+](=O)[O-])cc1 ZINC000100252602 230391802 /nfs/dbraw/zinc/39/18/02/230391802.db2.gz LKZGISCSQMBLRH-RZBFYTONSA-N -1 0 297.318 4.047 40 30 CIEBRM O=[N+]([O-])c1ccc([O-])c(/C=N\c2ccc3ccccc3c2)c1 ZINC000083328163 178381240 /nfs/dbraw/zinc/38/12/40/178381240.db2.gz SRRGDGYBSLYXRQ-WQRHYEAKSA-N -1 0 292.294 4.204 40 30 CIEBRM C/C=C/C=N/c1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl ZINC000005371681 170090358 /nfs/dbraw/zinc/09/03/58/170090358.db2.gz BMYBAZYHCSGFKQ-BYUCVARHSA-N -1 0 293.537 4.018 40 30 CIEBRM [O-]/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000020429027 171194029 /nfs/dbraw/zinc/19/40/29/171194029.db2.gz LYUSEULIKOFCHI-MKMNVTDBSA-N -1 0 256.088 4.062 40 30 CIEBRM Cc1ccc(C(C)C)c(O)c1/N=C/c1ccccc1C(=O)[O-] ZINC000001682966 567841517 /nfs/dbraw/zinc/84/15/17/567841517.db2.gz CATQSYVECXRHCG-VXLYETTFSA-N -1 0 297.354 4.273 40 30 CIEBRM Cc1ccccc1N=NC(=N[N-]c1ccccc1C)[N+](=O)[O-] ZINC000104211275 567916383 /nfs/dbraw/zinc/91/63/83/567916383.db2.gz XVYXOGGMOVXHFY-CVCNAQRLSA-N -1 0 297.318 4.047 40 30 CIEBRM O=[N+]([O-])c1cc(/C=N/c2cccc3ccccc32)ccc1[O-] ZINC000408963364 567933370 /nfs/dbraw/zinc/93/33/70/567933370.db2.gz NOCJPRLWHDLJDB-WOJGMQOQSA-N -1 0 292.294 4.204 40 30 CIEBRM CC(C)c1ccc(/N=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000408963095 567933596 /nfs/dbraw/zinc/93/35/96/567933596.db2.gz MMYIFVWENXMIEL-LICLKQGHSA-N -1 0 284.315 4.174 40 30 CIEBRM Cc1cccc(/N=C/c2ccc([O-])c(Cl)c2)c1C ZINC000409212311 567934836 /nfs/dbraw/zinc/93/48/36/567934836.db2.gz PTLQGJIDBBDBAR-RQZCQDPDSA-N -1 0 259.736 4.413 40 30 CIEBRM COc1ccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)cc1 ZINC000008116391 567938932 /nfs/dbraw/zinc/93/89/32/567938932.db2.gz ZLWKTYUTKQOGIS-CAOOACKPSA-N -1 0 296.153 4.458 40 30 CIEBRM [O-]/N=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000013143574 567941337 /nfs/dbraw/zinc/94/13/37/567941337.db2.gz RYRUJBVKIOISNY-NSIKDUERSA-N -1 0 256.088 4.062 40 30 CIEBRM CCCCCCCCc1ccc(C(/C=N/O)=N\[O-])cc1 ZINC000103014000 570260612 /nfs/dbraw/zinc/26/06/12/570260612.db2.gz IRIFOADRRKGQFX-ARGJOIDYSA-N -1 0 276.380 4.228 40 30 CIEBRM Cc1ccc(N=NC(=N[N-]c2ccc(C)cc2)[N+](=O)[O-])cc1 ZINC000100252604 230391716 /nfs/dbraw/zinc/39/17/16/230391716.db2.gz LKZGISCSQMBLRH-KRFFEMNTSA-N -1 0 297.318 4.047 40 30 CIEBRM C#CCCC[C@@H](O)CCCCCCCCCCC(=O)[O-] ZINC000005826865 170144320 /nfs/dbraw/zinc/14/43/20/170144320.db2.gz HBFCVDJQUPEEIC-MRXNPFEDSA-N -1 0 282.424 4.136 40 30 in-vitro CIEBRM Cc1ccc(/N=C/c2ccc([O-])c(Br)c2)cc1 ZINC000005543285 567076419 /nfs/dbraw/zinc/07/64/19/567076419.db2.gz JNQKLNYTQNVPSC-CXUHLZMHSA-N -1 0 290.160 4.214 40 30 CIEBRM O=C([O-])c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000016911526 567874130 /nfs/dbraw/zinc/87/41/30/567874130.db2.gz BCCLSFSWWHQEFO-CAOOACKPSA-N -1 0 294.137 4.442 40 30 CIEBRM Cc1ccc(C(C)C)c(O)c1/N=C\c1ccccc1C(=O)[O-] ZINC000017312992 567875747 /nfs/dbraw/zinc/87/57/47/567875747.db2.gz CATQSYVECXRHCG-GRSHGNNSSA-N -1 0 297.354 4.273 40 30 CIEBRM Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2[O-])cc1Cl ZINC000083296524 567892408 /nfs/dbraw/zinc/89/24/08/567892408.db2.gz XQVRXBHMHAZMFN-PXNMLYILSA-N -1 0 290.706 4.013 40 30 CIEBRM [O-]N=C(Cl)c1c2ccccc2cc2ccccc21 ZINC000256080889 567900157 /nfs/dbraw/zinc/90/01/57/567900157.db2.gz HNCKUONLZVGZKH-UHFFFAOYSA-N -1 0 255.704 4.368 40 30 CIEBRM [O-]/N=C/c1ccccc1Oc1cccc(C(F)(F)F)c1 ZINC000100034620 567911785 /nfs/dbraw/zinc/91/17/85/567911785.db2.gz UGXDRGXAEGYAMT-GIJQJNRQSA-N -1 0 281.233 4.306 40 30 CIEBRM CCCCCCCCCC(=O)N(C)CCCCCC(=O)[O-] ZINC000100921886 567914135 /nfs/dbraw/zinc/91/41/35/567914135.db2.gz LRKVWTZFVFCOGB-UHFFFAOYSA-N -1 0 299.455 4.231 40 30 CIEBRM Cc1ccc(/N=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1Cl ZINC000408903853 567933564 /nfs/dbraw/zinc/93/35/64/567933564.db2.gz AJTDXAPOIGGUNJ-LZYBPNLTSA-N -1 0 290.706 4.013 40 30 CIEBRM Cc1ccc(Cl)cc1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000409088340 567934211 /nfs/dbraw/zinc/93/42/11/567934211.db2.gz LEOXREZAVUUXMO-LZYBPNLTSA-N -1 0 290.706 4.013 40 30 CIEBRM COc1ccccc1N=Cc1c(O)ccc2ccccc21 ZINC000254844335 327250290 /nfs/dbraw/zinc/25/02/90/327250290.db2.gz JWZBXRAHIARYPU-UHFFFAOYSA-N -1 0 277.323 4.305 40 30 CIEBRM O=C([O-])c1ccc(/N=C\c2c(Cl)cccc2Cl)cc1 ZINC000004582733 567858432 /nfs/dbraw/zinc/85/84/32/567858432.db2.gz BCCLSFSWWHQEFO-IUXPMGMMSA-N -1 0 294.137 4.442 40 30 CIEBRM O=C([O-])c1ccc(/C=N/c2ccc3ccccc3c2)cc1 ZINC000000322550 567929429 /nfs/dbraw/zinc/92/94/29/567929429.db2.gz HWEREJPWWAXPBS-XDHOZWIPSA-N -1 0 275.307 4.289 40 30 CIEBRM CC(C)c1ccccc1/N=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408963035 567933726 /nfs/dbraw/zinc/93/37/26/567933726.db2.gz LSKADFRAEDVRIP-LICLKQGHSA-N -1 0 284.315 4.174 40 30 CIEBRM O=[N+]([O-])c1cccc(/C=N\c2ccc3ccccc3c2)c1[O-] ZINC000096624513 185107854 /nfs/dbraw/zinc/10/78/54/185107854.db2.gz MHATXZSFCIEHCR-WQRHYEAKSA-N -1 0 292.294 4.204 40 30 CIEBRM CCCCCCCCc1ccc(OCC(=O)[O-])cc1 ZINC000002018864 169768081 /nfs/dbraw/zinc/76/80/81/169768081.db2.gz DWUYSEMDJQMICY-UHFFFAOYSA-N -1 0 264.365 4.053 40 30 CIEBRM [O-]/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000020154457 171038361 /nfs/dbraw/zinc/03/83/61/171038361.db2.gz NYRKXUUUVTXOSN-MKMNVTDBSA-N -1 0 256.088 4.062 40 30 CIEBRM CCCCCCCCCCCCC[C@@H](O)C(=O)[O-] ZINC000062241066 175666566 /nfs/dbraw/zinc/66/65/66/175666566.db2.gz NKASEPJANRVKDD-CQSZACIVSA-N -1 0 258.402 4.133 40 30 in-vitro CIEBRM C/C(=N\c1ccccc1[S-])c1cc2ccccc2oc1=O ZINC000068601545 518474127 /nfs/dbraw/zinc/47/41/27/518474127.db2.gz NOSOQOXHZCMDKL-WOJGMQOQSA-N -1 0 295.363 4.222 40 30 CIEBRM CCCCCCCCOc1cc(F)c(C(=O)[O-])c(F)c1 ZINC000116586346 567096607 /nfs/dbraw/zinc/09/66/07/567096607.db2.gz VHPMAWMPPUXEQH-UHFFFAOYSA-N -1 0 286.318 4.402 40 30 CIEBRM Cc1ccc(N=NC(=N[N-]c2ccc(C)cc2)[N+](=O)[O-])cc1 ZINC000016927961 567874019 /nfs/dbraw/zinc/87/40/19/567874019.db2.gz LKZGISCSQMBLRH-OAEQQSCFSA-N 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